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SUMMARY:Cancellation - Computational Modelling at the Interface of Physica
 l Organic and Supramolecular Chemistry - Prof. Fernanda Duarte (Department
  of Chemistry\, University of Oxford)
DTSTART:20200305T140000Z
DTEND:20200305T150000Z
UID:TALK140086@talks.cam.ac.uk
CONTACT:Lingtao Kong
DESCRIPTION:Recent advances in both experimental and computational techniq
 ues pose an exciting yet challenging time for chemistry. Current computati
 onal methods enable chemists to interrogate chemical processes at the mole
 cular level. Despite these advances\, several challenges remain when explo
 ring unusual reactivity and/or targeting novel catalysts. Among them i) th
 e accurate description of both electronic and energetic properties\, i.e. 
 obtaining the right answers for the right reasons\, ii) the efficient mode
 lling of structurally dynamic systems\, and iii) the efficient evaluation 
 of novel catalysts. \n\nIn this talk\, I will discuss our ongoing efforts 
 to build systematic protocols for predicting reactivity and catalysis in d
 ifferent molecular processes. Our approach focuses on a detailed understan
 ding of the fundamental chemistry behind these reactions and the developme
 nt of efficient workflows to automate further explorations. I will first p
 resent examples in the area of physical organic chemistry\, where our mode
 ls have allowed us to understand the stability and reactivity of strained 
 molecules.[1] Secondly\, I will discuss the effect of non-covalent interac
 tions and flexibility on biomimetic catalysis\, and our recent computation
 al developments on the design of such systems.[2\,3]\n\n[1] A.J. Sterling\
 , R.C. Smith\, E. Anderson\, F. Duarte. Straining to react: delocalization
  drives the stability and omniphilicity of [1.1. 1] propellane. ChemRxiv 2
 019. Preprint\n\n[2] R. L. Spicer\, A. Stergiou\, T. A. Young\, F. Duarte\
 , M. D Symes\, P. J. Lusby\, Host-Guest Induced Electron Transfer Triggers
  Radical-Cation Catalysis. J. Am. Chem. Soc.\, 2020\, ASAP. DOI: 10.1021/j
 acs.9b11273.\n\n[3] T. A. Young\, V. Martí-Centelles\, J. Wang\, P. J. Lu
 sby\, F. Duarte. Rationalizing the Activity of an “Artificial Diels-Alde
 rase”: Establishing Efficient and Accurate Protocols for Calculating Sup
 ramolecular Catalysis. J. Am. Chem. Soc.\, 2020\, 142\, 3\, 1300.\n
LOCATION:Venue to be confirmed
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